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Comparison of experiment and theory for rOH

Species with coordinate rOH
Species Name
H2NCH2COOH Glycine
C3H8O2 Propylene glycol
CH3CH2OH Ethanol
HCOOH Formic acid
CH3OH Methyl alcohol
CH2NOH formaldoxime
C4H10O Ethanol, 1,1-dimethyl-
CF3COOH trifluoroacetic acid
HOCH2COOH Hydroxyacetic acid
C3H6O 2-Propen-1-ol
C2H6O2 1,2-Ethanediol
CH3CHNOH Acetaldoxime
C6H5OH phenol
C2H2O4 Oxalic Acid
C3H8O2 1,3-Propanediol
CH2CHOH ethenol
KOH Potassium hydroxide
LiOH lithium hydroxide
HOCO Hydrocarboxyl radical
HO2 Hydroperoxy radical
OH Hydroxyl radical
HClO4 perchloric acid
H2SO4 Sulfuric acid
HNO3 Nitric acid
H2O2 Hydrogen peroxide
H2O Water
HNO2 Nitrous acid
HOCl hypochlorous acid
NH2OH hydroxylamine
MgOH magnesium hydroxide
CaOH Calcium monohydroxide
HOBr Hypobromous acid
HOF Hypofluorous acid
C2H4O4 Formic acid dimer
H2O3 Hydrogen trioxide
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 33 0.023
PM3 60 0.022
PM6 47 0.360
composite G2 55 0.013
G3 56 0.017
G3B3 58 0.017
G3MP2 10 0.009
G4 47 0.014
CBS-Q 56 0.020
molecular mechanics DREIDING 1 0.011

rms differences (calculated - experiment) in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
hartree fock HF 60 0.041 60 0.020 60 0.020 60 0.017 114 0.321 60 0.022 59 0.022 60 0.025 60 0.024 60 0.023 37 0.024 3 0.018 54 0.312 55 0.350 58 0.019 57 0.024 41 0.022 54 0.022 57 0.024 35 0.022 1 0.014 4 0.024 4 0.016 6 0.023 1 0.024 3 0.016 3 0.018 5 0.019
ROHF 2 0.038 7 0.011 7 0.012 4 0.010 8 0.012 7 0.015 7 0.015 7 0.019 3 0.018 2 0.014 1 0.019 1 0.019 2 0.020   5 0.014 5 0.020 3 0.019 3 0.016 3 0.018 3 0.019       1 0.025 1 0.024      
density functional LSDA 41 0.081 49 0.058 44 0.052 42 0.034 47 0.025 49 0.022 51 0.024 47 0.020 49 0.019 49 0.019 4 0.028 3 0.012 19 0.022 1 0.052 48 0.024 48 0.018 4 0.015 47 0.042 23 0.053 4 0.015 1 0.020 3 0.007 2 0.016 3 0.013 1 0.020 3 0.014 3 0.011  
BLYP 60 0.094 60 0.056 60 0.056 60 0.036 102 0.316 60 0.024 60 0.024 60 0.022 60 0.021 60 0.021 6 0.028 3 0.014 23 0.024 3 0.037 55 0.026 55 0.018 3 0.013 39 0.022 15 0.020 3 0.014 1 0.024 3 0.007 2 0.019 3 0.013 1 0.018 3 0.017 3 0.013  
B1B95 56 0.069 49 0.035 57 0.036 57 0.021 57 0.015 57 0.015 55 0.014 57 0.014 56 0.014 54 0.014 6 0.017 3 0.001 23 0.015 3 0.024 55 0.014 56 0.013 13 0.003 51 0.013 46 0.391 13 0.003 1 0.006 3 0.008 2 0.005 3 0.007 1 0.001 1 0.000 3 0.002  
B3LYP 59 0.080 58 0.433 60 0.042 60 0.025 57 0.018 60 0.015 60 0.015 60 0.014 38 0.014 60 0.015 33 0.015 3 0.004 54 0.319 55 0.361 58 0.016 55 0.012 37 0.010 50 0.263 56 0.360 35 0.010 1 0.011 4 0.004 2 0.008 5 0.004 1 0.006 3 0.006 3 0.003 5 0.008
B3LYPultrafine 3 0.074 17 0.049 3 0.042 3 0.022 57 0.018 17 0.018 31 0.016 17 0.018 3 0.005 6 0.021 6 0.020 3 0.004 17 0.017 3 0.028 21 0.016 38 0.010 3 0.003 20 0.013 47 0.012 3 0.003       1 0.005 1 0.006 3 0.006 3 0.003  
B3PW91 38 0.080 58 0.049 60 0.048 60 0.023 59 0.016 60 0.014 60 0.014 60 0.014 38 0.013 58 0.014 6 0.018 3 0.002 23 0.013 3 0.026 55 0.015 55 0.011 3 0.002 39 0.013 26 0.008 3 0.002 1 0.009 3 0.006 2 0.007 3 0.006 1 0.004 3 0.005 3 0.002  
mPW1PW91 38 0.072 60 0.037 41 0.039 60 0.020 59 0.015 60 0.013 60 0.013 60 0.013 60 0.013 60 0.012 6 0.017 3 0.001 23 0.012 3 0.024 55 0.013 51 0.008 3 0.001 47 0.012 23 0.010 3 0.001 1 0.007 1 0.011 2 0.006 3 0.007 1 0.001 3 0.002 3 0.001  
M06-2X 23 0.068 23 0.042 62 0.362 23 0.025 53 0.318 23 0.017 23 0.016 23 0.016 23 0.015 35 0.013 6 0.018 3 0.001 23 0.015 3 0.026 22 0.016 34 0.010 3 0.001 21 0.014 33 0.011 3 0.001 1 0.008 4 0.005 2 0.006 3 0.005 1 0.002 3 0.003 3 0.002  
PBEPBE 38 0.090 60 0.435 35 0.056 35 0.035 59 0.025 60 0.021 60 0.021 60 0.019 60 0.019 60 0.020 35 0.019 1 0.013 23 0.021 55 0.363 58 0.024 58 0.017 13 0.014 23 0.021 42 0.017 13 0.014 1 0.021 2 0.009 2 0.017 3 0.012 1 0.018 3 0.015 3 0.012 5 0.015
PBEPBEultrafine 3 0.084 17 0.059 3 0.053 3 0.031 67 0.024 17 0.024 21 0.023 17 0.023 3 0.013 6 0.028 6 0.026 3 0.012 17 0.022 3 0.036 21 0.026 21 0.019 3 0.012 20 0.020 20 0.019 3 0.012       1 0.017 1 0.018 3 0.015 3 0.012  
PBE1PBE 23 0.071 20 0.040 23 0.041 23 0.025 52 0.325 23 0.018 23 0.016 23 0.016 23 0.015 23 0.015 6 0.018 3 0.000 23 0.015 3 0.025 22 0.015 22 0.012 3 0.001 21 0.013 21 0.013 3 0.001   3 0.007 1 0.003 2 0.007 1 0.002 3 0.003 3 0.001  
HSEh1PBE 23 0.072 50 0.564 23 0.041 23 0.025 58 0.304 23 0.016 53 0.539 23 0.016 23 0.015 23 0.015 6 0.018 3 0.000 23 0.015 3 0.025 22 0.015 50 0.551 3 0.001 21 0.013 21 0.013 3 0.001 1 0.008 4 0.006 2 0.006 3 0.006 1 0.002 3 0.003 3 0.001  
TPSSh 10 0.091 18 0.051 18 0.051 18 0.032 51 0.379 18 0.020 51 0.380 18 0.018 10 0.022 43 0.405 3 0.030   16 0.018 3 0.030 17 0.020 50 0.379 9 0.014 17 0.015 17 0.012 8 0.013       1 0.007 1 0.008 3 0.010 3 0.006  
wB97X-D 12 0.089 12 0.043 55 0.372 12 0.026 55 0.361 12 0.018 55 0.362 12 0.019 55 0.360 12 0.017 3 0.024   55 0.361 3 0.024 54 0.365 54 0.361 10 0.014 11 0.014 53 0.365 10 0.014           3 0.002 3 0.002  
B97D3 7 0.114 53 0.391 8 0.062 8 0.038 53 0.373 8 0.027 53 0.375 8 0.025 53 0.372 8 0.022 55 0.362   8 0.022 3 0.031 7 0.025 52 0.374 7 0.013 7 0.015 51 0.372 7 0.013           3 0.010 3 0.007  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Moller Plesset perturbation MP2 37 0.066 60 0.425 60 0.038 60 0.026 116 0.391 60 0.015 111 0.015 98 0.416 60 0.014 64 0.388 7 0.018 3 0.002 56 0.310 55 0.354 58 0.014 67 0.010 25 0.012 51 0.014 63 0.334 23 0.012 1 0.010 4 0.004 10 0.014 13 0.008 1 0.003 3 0.008 3 0.004 10 0.009
MP2=FULL 36 0.066 55 0.039 40 0.040 40 0.027 77 0.018 59 0.014 59 0.015 57 0.012 38 0.013 48 0.446 6 0.019 3 0.003 25 0.518 3 0.027 50 0.013 53 0.009 25 0.009 37 0.013 44 0.465 22 0.006 1 0.009 4 0.005 10 0.013 13 0.008 1 0.002 3 0.007 3 0.001 5 0.009
ROMP2 4 0.083 5 0.049 5 0.049 5 0.026 5 0.015 5 0.007 5 0.007 5 0.005 4 0.005 4 0.005 1 0.002 1 0.003 3 0.003   5 0.011 5 0.005 2 0.007 5 0.009 3 0.006 2 0.007       1 0.000 1 0.003 2 0.008 2 0.004  
MP3 3 0.068 3 0.033 3 0.033 3 0.017 58 0.016 3 0.002 50 0.378 3 0.003 3 0.003 3 0.002 6 0.015 3 0.004 16 0.010 3 0.019 15 0.010 15 0.005 3 0.005 3 0.005 3 0.001 3 0.004   3 0.008   1 0.007 1 0.005 3 0.003 3 0.004  
MP3=FULL   11 0.048 11 0.047 11 0.029 50 0.379 13 0.014 49 0.384 13 0.012 13 0.011 13 0.011 3 0.021   15 0.011 3 0.021 14 0.010 14 0.005   12 0.009 12 0.005         1 0.007 1 0.005 3 0.002 3 0.006  
MP4 6 0.076 38 0.045 10 0.040 10 0.026 47 0.416 5 0.004 5 0.006 17 0.009 30 0.011 4 0.011 4 0.023 3 0.002 18 0.013 1 0.038 19 0.013 37 0.009 3 0.001 17 0.013 16 0.009 3 0.002 1 0.010 2 0.006 1 0.010 5 1.160 1 0.004 3 0.010 3 0.006  
MP4=FULL 3 0.072 18 0.048 3 0.038 3 0.021 18 0.022 3 0.003 3 0.005 3 0.001 18 0.012 3 0.000 4 0.022 3 0.001 1 0.004 1 0.044 17 0.013 16 0.006 3 0.001 17 0.012 16 0.007 3 0.001       2 1.828 1 0.003 3 0.010 3 0.004  
B2PLYP 20 0.072 20 0.044 20 0.044 20 0.028 63 0.293 20 0.018 21 0.018 20 0.017 20 0.017 32 0.014 6 0.019 3 0.001 20 0.016 3 0.025 19 0.017 58 0.350 3 0.001 18 0.015 30 0.011 3 0.001       1 0.002 1 0.003 3 0.006 3 0.003  
B2PLYP=FULL 20 0.073 21 0.042 20 0.045 20 0.028 21 0.020 20 0.018 21 0.018 20 0.017 20 0.017 20 0.017 4 0.023 1 0.000 20 0.017 3 0.027 19 0.017 19 0.013 1 0.000 18 0.015 18 0.014 1 0.000       1 0.002 1 0.003 3 0.006 3 0.002  
B2PLYP=FULLultrafine 14 0.074 14 0.047 14 0.047 14 0.029 37 0.018 14 0.019 14 0.019 14 0.019 14 0.017 14 0.017 3 0.027   14 0.018 3 0.027 13 0.016 13 0.012   13 0.015 13 0.013             3 0.006 3 0.002  
Configuration interaction CID 3 0.073 39 0.037 38 0.037 38 0.020 58 0.276 6 0.004 6 0.003 45 0.012 4 0.008 4 0.008 6 0.014 3 0.006 1 0.000 3 0.017 8 0.006 9 0.007 3 0.007 3 0.003 3 0.003 3 0.006       1 0.011 1 0.010 3 0.001 3 0.005  
CISD 3 0.073 42 0.039 38 0.038 38 0.021 58 0.275 7 0.005 6 0.003 36 0.013 4 0.008 4 0.008 6 0.014 3 0.005 1 0.001 3 0.018 8 0.007 9 0.007 3 0.006 3 0.004 3 0.002 3 0.005       1 0.010 1 0.009 3 0.002 3 0.004  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ
Quadratic configuration interaction QCISD 8 0.074 58 0.432 43 0.042 42 0.027 71 0.316 41 0.012 50 0.012 54 0.011 51 0.010 47 0.010 6 0.017 3 0.001 24 0.532 3 0.022 50 0.373 60 0.372 3 0.002 22 0.011 34 0.007 3 0.001 1 0.008 4 0.007 2 0.006 3 0.007 1 0.000 3 0.007 3 0.002  
QCISD(T) 3 0.075 6 0.041 6 0.042 4 0.026 47 0.707 6 0.005 9 0.761 24 0.013 8 0.796 5 0.003 4 0.022 3 0.001 22 0.557 1 0.037 32 0.467 29 0.486 3 0.000 22 0.011 22 0.007 3 0.001 1 0.010 2 0.006 2 0.007 3 0.005 1 0.003 3 0.009 3 0.004  
QCISD(T)=FULL         13 0.024   12 0.017       1 0.042     1 0.042 12 0.013 11 0.006 9 0.005 11 0.012 11 0.006 9 0.006       1 0.000 1 0.003 3 0.009 3 0.002  
QCISD(TQ) 2 0.071 3 0.040 3 0.040 3 0.023 10 0.019 3 0.005 10 0.010 3 0.002 3 0.001 3 0.001 3 0.001 3 0.001 1 0.006   10 0.014 10 0.007 8 0.000 10 0.013 8 0.004 4 0.001                
QCISD(TQ)=FULL         9 0.019   9 0.010               9 0.014 9 0.006 5 0.002 9 0.012 7 0.001 1 0.001                
Coupled Cluster CCD 8 0.072 43 0.041 40 0.041 42 0.025 79 0.303 41 0.011 40 0.012 50 0.011 35 0.011 35 0.010 7 0.015 3 0.003 24 0.530 3 0.020 48 0.011 34 0.006 3 0.003 27 0.010 27 0.007 3 0.003 1 0.006 3 0.006 2 0.006 4 0.006 1 0.003 3 0.005 3 0.001  
CCSD 3 0.075 6 0.039 6 0.040 6 0.022 62 0.472 8 0.009 10 0.012 19 0.572 8 0.009 30 0.013 6 0.017 3 0.001 24 0.532 3 0.021 26 0.014 38 0.010 16 0.005 22 0.015 32 0.006 13 0.006   3 0.009 1 0.003 2 0.009 1 0.001 3 0.006 3 0.001  
CCSD=FULL 3 0.075 3 0.038 3 0.038 3 0.022 32 0.018 3 0.003 3 0.005 3 0.001 3 0.001 27 0.010 6 0.017 3 0.003 20 0.012 3 0.023 19 0.012 31 0.005 16 0.005 19 0.010 30 0.005 15 0.005   2 0.008   1 0.004 1 0.002 3 0.006 3 0.002  
CCSD(T) 3 0.075 5 0.043 4 0.045 4 0.026 46 0.743 26 0.015 13 0.635 24 0.013 13 0.624 10 0.015 9 0.014 5 0.002 22 0.556 1 0.037 33 0.460 35 0.465 21 0.004 28 0.012 27 0.007 19 0.005 1 0.010 2 0.006 8 0.013 11 0.783 1 0.003 3 0.009 3 0.004  
CCSD(T)=FULL 3 0.075 3 0.040 3 0.040 3 0.022 27 0.514 3 0.004 3 0.006 3 0.002 3 0.001 3 0.001 4 0.021 3 0.001 21 0.569 1 0.042 21 0.014 18 0.005 21 0.004 20 0.012 18 0.005 19 0.004 1 0.009 2 0.008 7 0.013 11 0.781 1 0.003 3 0.008 3 0.001  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 6-311+G(3df,2pd) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ Sadlej_pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 3 0.016 3 0.018   5 0.019 60 0.015 56 0.017 60 0.016 56 0.019 60 0.016 60 0.016
ROHF         1 0.002 1 0.008 1 0.000 1 0.011 1 0.001 1 0.001
density functional LSDA 3 0.014 3 0.011     3 0.040 3 0.027 3 0.036 3 0.024 3 0.032 3 0.032
BLYP 3 0.017 3 0.013     3 0.041 3 0.028 3 0.036 3 0.023 3 0.037 3 0.037
B1B95 1 0.000 3 0.002     31 0.025 25 0.015 3 0.017 3 0.006 3 0.019 3 0.019
B3LYP 3 0.006 3 0.003   5 0.008 60 0.030 56 0.019 60 0.026 56 0.016 60 0.027 60 0.027
B3LYPultrafine 3 0.006 3 0.003     3 0.028 3 0.017 3 0.024 3 0.013 3 0.024 3 0.024
B3PW91 3 0.005 3 0.002     3 0.024 3 0.013 3 0.020 3 0.009 3 0.021 3 0.021
mPW1PW91 3 0.002 3 0.001     3 0.021 3 0.011 3 0.017 3 0.006 3 0.018 3 0.019
M06-2X 3 0.003 3 0.002     3 0.018 3 0.008 3 0.014 3 0.004 3 0.019 3 0.019
PBEPBE 3 0.015 3 0.012   5 0.015 3 0.036 3 0.023 3 0.031 3 0.019 3 0.034 3 0.034
PBEPBEultrafine 3 0.015 3 0.012     3 0.036 3 0.023 3 0.031 3 0.019 3 0.034 3 0.034
PBE1PBE 3 0.003 3 0.001     3 0.022 3 0.011 3 0.018 3 0.007 3 0.019 3 0.019
HSEh1PBE 3 0.003 3 0.001     3 0.022 3 0.012 3 0.018 3 0.007 3 0.020 3 0.020
TPSSh 3 0.010 3 0.006                
wB97X-D 3 0.002 3 0.002     12 0.031 11 0.018 12 0.027 11 0.017 12 0.028 12 0.028
B97D3 3 0.010 3 0.007                
Moller Plesset perturbation MP2 3 0.008 3 0.004   10 0.009 60 0.032 56 0.021 59 0.028 55 0.018 60 0.029 60 0.029
MP2=FULL 3 0.007 3 0.001   5 0.009 3 0.027 3 0.016 3 0.022 3 0.011 3 0.023 3 0.023
ROMP2 2 0.008 2 0.004     1 0.029 1 0.015 1 0.026 1 0.011 1 0.028 1 0.028
MP3 3 0.003 3 0.004     3 0.026 3 0.015 3 0.021 3 0.010 3 0.022 3 0.022
MP3=FULL 3 0.002 3 0.006                
MP4 3 0.010 3 0.006     3 0.029 3 0.018 3 0.025 3 0.014 3 0.025 3 0.025
MP4=FULL 3 0.010 3 0.004     3 0.029 3 0.018 3 0.025 3 0.014 3 0.025 3 0.025
B2PLYP 3 0.006 3 0.003     3 0.025 3 0.015 3 0.021 3 0.010 3 0.022 3 0.022
B2PLYP=FULL 3 0.006 3 0.002     1 0.030 1 0.015 1 0.026 1 0.011 1 0.028 1 0.029
B2PLYP=FULLultrafine 3 0.006 3 0.002                
Configuration interaction CID 3 0.001 3 0.005     3 0.027 3 0.014 3 0.021 3 0.009 3 0.022 3 0.022
CISD 3 0.002 3 0.004     3 0.028 3 0.015 3 0.023 3 0.010 3 0.023 3 0.023
Quadratic configuration interaction QCISD 3 0.007 3 0.002     3 0.030 3 0.018 3 0.026 3 0.013 3 0.026 3 0.026
QCISD(T) 3 0.009 3 0.004     3 0.031 3 0.019 3 0.026 3 0.015 3 0.027 3 0.027
QCISD(T)=FULL 3 0.009 3 0.002                
QCISD(TQ)         3 0.031 3 0.020 3 0.027 3 0.015 3 0.027 3 0.027
Coupled Cluster CCD 3 0.005 3 0.001     3 0.029 3 0.017 3 0.024 3 0.012 3 0.025 3 0.025
CCSD 3 0.006 3 0.001     3 0.030 3 0.018 3 0.025 3 0.013 3 0.026 3 0.026
CCSD=FULL 3 0.006 3 0.002     3 0.030 3 0.018 3 0.025 3 0.013 3 0.026 3 0.026
CCSD(T) 3 0.009 3 0.004     3 0.031 3 0.019 3 0.026 3 0.014 3 0.027 3 0.027
CCSD(T)=FULL 3 0.008 3 0.001     3 0.031 3 0.019 3 0.026 3 0.014 3 0.027 3 0.027
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.